3-methyl-3-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 339730
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1CCN(C(=O)Nc1c(Oc2cnccc2)cccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-14(2)19-23-18(24-28-19)10-12-25(3)20(26)22-16-8-4-5-9-17(16)27-15-7-6-11-21-13-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,26)
• InChIKey: DWWCUMULBMQZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[2-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methyl-1-[2-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-N'-[2-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.774961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.279961
• LogD (pH = 7.4): 3.3261468
• Log P: 3.3267941
• 摩尔折射率: 106.5559 cm^3
• 极化性: 39.629673 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.23
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7